MassBank Record: LU100905

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1,2-Diphenylethanone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU100905
RECORD_TITLE: 1,2-Diphenylethanone; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1009
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9596
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9593

CH$NAME: 1,2-Diphenylethanone
CH$NAME: Deoxybenzoin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O
CH$EXACT_MASS: 196.0888
CH$SMILES: O=C(CC1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
CH$LINK: CAS 451-40-1
CH$LINK: PUBCHEM CID:9948
CH$LINK: INCHIKEY OTKCEEWUXHVZQI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9554

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.311 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0961
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1816281.203125
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0a4j-8900000000-a2270f17133eec8812c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.98
  51.023 C4H3+ 1 51.0229 1.92
  53.0386 C4H5+ 1 53.0386 1.05
  55.0179 C3H3O+ 1 55.0178 0.54
  65.0386 C5H5+ 1 65.0386 -0.21
  67.0542 C5H7+ 1 67.0542 -0.23
  77.0386 C6H5+ 1 77.0386 -0.11
  81.0336 C5H5O+ 1 81.0335 1.17
  91.0543 C7H7+ 1 91.0542 0.56
  94.0414 C6H6O+ 1 94.0413 0.44
  95.0492 C6H7O+ 1 95.0491 0.62
  105.0336 C7H5O+ 1 105.0335 0.93
  109.0649 C7H9O+ 1 109.0648 0.77
  119.0493 C8H7O+ 1 119.0491 0.92
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0152 4208.3 8
  51.023 7622.3 14
  53.0386 111273.2 215
  55.0179 8197.6 15
  65.0386 25326.3 49
  67.0542 7133 13
  77.0386 29122.6 56
  81.0336 13081.8 25
  91.0543 210246.9 406
  94.0414 12257.9 23
  95.0492 301264 583
  105.0336 516179.6 999
  109.0649 66841.4 129
  119.0493 191342.4 370
//